TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.559 | 3.889 eV |
| ▸ | S2 | A' | 0.643 | 4.001 eV |
| ▸ | S3 | A' | 0.000 | 4.054 eV |
| ▸ | S4 | A' | 0.183 | 4.130 eV |
| ▸ | S5 | A' | 2.474 | 4.196 eV |
| ▸ | S6 | A' | 0.068 | 4.703 eV |
| ▸ | S7 | A' | 0.204 | 4.779 eV |
| ▸ | S8 | A" | 0.000 | 4.805 eV |
| ▸ | S9 | A' | 0.020 | 4.929 eV |
| ▸ | S10 | A" | 0.000 | 5.003 eV |
| ▸ | S11 | A' | 0.069 | 5.039 eV |
| ▸ | S12 | A' | 0.014 | 5.093 eV |
| ▸ | S13 | A' | 0.191 | 5.114 eV |
| ▸ | S14 | A" | 0.000 | 5.152 eV |
| ▸ | S15 | A" | 0.000 | 5.224 eV |
| ▸ | S16 | A" | 0.001 | 5.282 eV |
| ▸ | S17 | A' | 0.011 | 5.306 eV |
| ▸ | S18 | A" | 0.000 | 5.333 eV |
| ▸ | S19 | A' | 0.114 | 5.345 eV |
| ▸ | S20 | A' | 0.056 | 5.421 eV |
| ▸ | S21 | A" | 0.001 | 5.447 eV |
| ▸ | S22 | A' | 0.520 | 5.503 eV |
| ▸ | S23 | A" | 0.000 | 5.518 eV |
| ▸ | S24 | A" | 0.000 | 5.606 eV |
| ▸ | S25 | A' | 0.149 | 5.619 eV |
| ▸ | S26 | A' | 0.119 | 5.630 eV |
| ▸ | S27 | A' | 0.027 | 5.731 eV |
| ▸ | S28 | A' | 0.016 | 5.788 eV |
| ▸ | S29 | A" | 0.000 | 5.796 eV |
| ▸ | S30 | A' | 0.039 | 5.847 eV |
| ▸ | S31 | A' | 0.011 | 5.893 eV |
| ▸ | S32 | A" | 0.000 | 5.919 eV |
| ▸ | S33 | A" | 0.000 | 6.063 eV |
| ▸ | S34 | A' | 0.012 | 6.087 eV |
| ▸ | S35 | A" | 0.000 | 6.115 eV |
| ▸ | S36 | A' | 0.106 | 6.142 eV |
| ▸ | S37 | A' | 0.099 | 6.166 eV |
| ▸ | S38 | A' | 0.009 | 6.239 eV |
| ▸ | S39 | A' | 0.010 | 6.326 eV |
| ▸ | S40 | A" | 0.000 | 6.354 eV |
| ▸ | S41 | A' | 0.059 | 6.440 eV |
| ▸ | S42 | A" | 0.000 | 6.450 eV |
| ▸ | S43 | A" | 0.000 | 6.498 eV |
| ▸ | S44 | A' | 0.067 | 6.499 eV |
| ▸ | S45 | A' | 0.086 | 6.532 eV |
| ▸ | S46 | A' | 0.048 | 6.568 eV |
| ▸ | S47 | A" | 0.000 | 6.614 eV |
| ▸ | S48 | A' | 0.142 | 6.621 eV |
| ▸ | S49 | A' | 0.013 | 6.640 eV |
| ▸ | S50 | A" | 0.000 | 6.648 eV |
| ▸ | S51 | A' | 0.070 | 6.664 eV |
| ▸ | S52 | A' | 0.017 | 6.733 eV |
| ▸ | S53 | A' | 0.010 | 6.769 eV |
| ▸ | S54 | A" | 0.000 | 6.813 eV |
| ▸ | S55 | A' | 0.014 | 6.819 eV |
| ▸ | S56 | A' | 0.032 | 6.844 eV |
| ▸ | S57 | A' | 0.005 | 6.874 eV |
| ▸ | S58 | A" | 0.005 | 6.892 eV |
| ▸ | S59 | A" | 0.005 | 6.901 eV |
| ▸ | S60 | A" | 0.001 | 6.921 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -209296.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:12:03
Added 2026-09-15 09:02:58
Legacy ID None
System
Full Name 5-Fluoro-6,17-bis(3-fluoroselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID141654994
PubChem CID 141654994
Formula C26H9F3S4Se2
Mass 664.5 u
Point Group Cs
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2206 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix